スルマゾール

Sulmazole

HCID 5353CAS 73384-60-8

基本情報

標準SMILES: COc1cc(S(C)=O)ccc1-c1nc2ncccc2[nH]1
InChIKey: XMFCOYRWYYXZMY-UHFFFAOYSA-N
分子式: C14H13N3O2S
平均分子量: 287.34 g/mol
単同位体質量: 287.07284766

概要

Sulmazole is an imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardiotonic agent. It has a role as a cardiotonic drug, an EC 3.1.4.* (phosphoric diester hydrolase) inhibitor and an adenosine A1 receptor antagonist. It is a sulfoxide and an imidazopyridine.

名称と識別子

優先名称: Sulmazole
IUPAC: 2-(2-methoxy-4-methylsulfinylphenyl)-1H-imidazo[4,5-b]pyridine
現地名: スルマゾール
英語名: 2-[2-METHOXY-4-(METHYLSULFINYL)PHENYL]-1H-IMIDAZO[4,5-B]PYRIDINE
分子式: C14H13N3O2S
分子量: 287.34

名称と別名

sulmazole73384-60-8sulmazolVardaxSulmazolumDTXSID1040617NSC-757867HK56EH9K44CHEBI:349882-(2-Methoxy-4-(methylsulfinyl)phenyl)-3H-imidazo[4,5-b]pyridine2-[2-methoxy-4-(methylsulfinyl)phenyl]-1H-imidazo[4,5-b]pyridineDTXCID9020617

名称をさらに表示

スルマゾール2-[4-(メチルスルフィニル)-2-メトキシフェニル]-1H-イミダゾ[4,5-b]ピリジン2-(4-メタンスルフィニル-2-メトキシフェニル)-1H-イミダゾ[4,5-b]ピリジンバルダックス2-(2-メトキシ-4-メチルスルフィニルフェニル)-1H-イミダゾ[4,5-b]ピリジン2-[2-メトキシ-4-(メチルスルフィニル)フェニル]-1H-イミダゾ[4,5-b]ピリジンar-l115bs5-b)pyridine,2-(2-methoxy-4-(methylsulfinyl)phenyl)-1h-imidazo(3H-Imidazo[4,5-b]pyridine, 2-[2-methoxy-4-(methylsulfinyl)phenyl]-

2-(2-Methoxy-4-(methylsulfinyl)phenyl)-1H-imidazo(4,5-b)pyridine2-(2-Methoxy-4-(methylsulfinyl)phenyl)-3H-imidazo(4,5-b)pyridine2-(2-Methoxy-4-[methylsulfinyl]phenyl)-1H-imidazo(4,5-b)pyridine1H-Imidazo(4,5-b)pyridine, 2-(2-methoxy-4-(methylsulfinyl)phenyl)-2-((2-methoxy-4-methylsulfinyl)phenyl)-H-imidazo(4,5-b)pyridine2-[2-methoxy-4-(methylsulfinyl)phenyl]-3H-imidazo[4,5-b]pyridineBWA746CMG-28734

データベース識別子

CAS: 73384-60-8
PubChem CID: 5353
DTXSID: DTXSID1040617
ChEMBL: CHEMBL286020
ChEBI: CHEBI:34988
UNII: HK56EH9K44
EC Number: 277-406-1
Nikkaji: J11.238K

物性

構造計算による物性

XLogP: 1.2
極性表面積: 87.1 Å²
水素結合供与体数: 1
水素結合受容体数: 5
回転可能結合数: 3
重原子数: 20
形式電荷: 0
複雑度: 368

実験および物理化学的性質

Collision Cross Section · 2 件

166.4 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

178.7 Å² [M+Na]+ [CCS Type: TW; Method: calibrated with polyalanine and drug standards]

物理化学的性質

融点: 203 · 203-205°
沸点: 527.3 · 527.3±60.0 °C(Predicted)
比重(密度): 1.43 · 1.43±0.1 g/cm3(Predicted)
貯蔵温度: 2 · 2-8°C
酸解離定数(Pka): 6 · 6+-.0.20(Predicted)

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
rtecs: NJ5749500
毒性: LD50 in albino mice (mg/kg): 560 orally; 163 i.v. (Diederen, Kadatz)
risk_code: 22-36/37/38
hazard_code: Xn
safety_code: 26-36

化学と産業

薬理情報

MeSH Pharmacological Classification · 2 件

Agents that have a strengthening effect on the heart or that can increase cardiac output. They may be CARDIAC GLYCOSIDES; SYMPATHOMIMETICS; or other drugs. They are used after MYOCARDIAL INFARCT; CARDIAC SURGICAL PROCEDURES; in SHOCK; or in congestive heart failure (HEART FAILURE).

Compounds which inhibit or antagonize the biosynthesis or actions of phosphodiesterases.

サプライヤー13 社

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武汉丰泰威远科技有限公司027-87465837 19945049750 · [email protected]

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補足説明

定義ChEBI: An imidazopyridine that is 1H-imidazo[4,5-b]pyridine which is substituted at position 2 by a 2-methoxy-4-(methylsulfinyl)phenyl group. An A1 adenosine receptor antagonist, it was formerly used as a cardi tonic agent.